ACCESSION: MSBNK-Metabolon-MT000087
RECORD_TITLE: Caffeine; LC-ESI-IT; MS2; m/z: 195.1; [M+H]+
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: Caffeine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₈H₁₀N₄O₂
CH$EXACT_MASS: 194.08038
CH$SMILES: Cn(c2)c(C(=O)1)c(n2)N(C)C(=O)N(C)1
CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
CH$LINK: CAS 58-08-2
CH$LINK: HMDB HMDB01847
CH$LINK: KEGG C07481
CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0020232

AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 195.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-000i-0900000000-c32a8e70a7c0e7c6b19b
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  69.2 0.2 2
  110.1 1.8 18
  111.2 0.2 2
  122.2 0.2 2
  138.1 100.0 999
  139.1 7.4 74
  151.2 0.7 7
  152.2 0.2 2
  156.3 0.2 2
  162.0 0.1 1
  163.1 0.9 9
  168.1 0.1 1
  177.2 0.4 4
  181.1 0.2 2
  195.1 11.2 112
  196.2 1.1 11
//